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DOE OSTI2020

Materials Data on Th4UTe5 by Materials Project

UTh4Te5 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded in a body-centered cubic geometry to eight equivalent Te atoms. All U–Te bond lengths are 3.31 Å. There are two inequivalent Th sites. In the first Th site, Th is bonded in a body-centered cubic geometry to eight Te atoms. There are four shorter (3.32 Å) and four longer (3.33 Å) Th–Te bond lengths. In the second Th site, Th is bonded in a body-centered cubic geometry to eight Te atoms. All Th–Te bond lengths are 3.32 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a body-centered cubic geometry to four equivalent U and four equivalent Th atoms. In the second Te site, Te is bonded in a body-centered cubic geometry to eight Th atoms. In the third Te site, Te is bonded in a body-centered cubic geometry to eight equivalent Th atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ThUTe2 by Materials Project

UThTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to six Te atoms to form UTe6 octahedra that share corners with six equivalent UTe6 octahedra, edges with four equivalent UTe6 octahedra, and edges with eight equivalent ThTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.12 Å) and two longer (3.13 Å) U–Te bond lengths. Th is bonded to six Te atoms to form ThTe6 octahedra that share corners with six equivalent ThTe6 octahedra, edges with four equivalent ThTe6 octahedra, and edges with eight equivalent UTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.12 Å) and two longer (3.13 Å) Th–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to four equivalent U and two equivalent Th atoms to form a mixture of edge and corner-sharing TeTh2U4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te site, Te is bonded to two equivalent U and four equivalent Th atoms to form TeTh4U2 octahedra that share corners with six equivalent TeTh4U2 octahedra and edges with twelve TeTh2U4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗